In Silico characterisation of electrolytes for rechargeable magnesium batteries

To overcome the stability and reversibility issues caused by solid electrolyte interfaces (SEIs) in Mg-ion Batteries (MIBs), electrolytes must be stable against reductive reactions at the anode/electrolyte interface during charge/discharge cycles. MgCl2 based electrolytes is one exciting prospect which form electroactive species (EAS) instead of the expected Mg2+ in the dissolved state. A better understanding of Mg EAS electrochemistry during battery operations plays as a prerequisite for developing high performance electrolytes in RMBs. This work focuses on studying the influence of the anion, the effect of concentration and electric field strength on Mg EAS at both equilibrium and operating conditions.